Compound Detail

CHEMBL4452782

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[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1c1nc(C(N)=O)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4452782
Phase	Preclinical
Structure Type	MOL
InChI Key	RJOYJYVJHHDUKE-XZBKPIIZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.3

MW (Da)

-0.29

ALogP

HBA

HBD

154.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.61	5.61	2480.0	1
K562 CHEMBL385	IC50	5.2	5.2	6280.0	1
HL-60 CHEMBL383	IC50	5.12	5.12	7550.0	1
HeLa CHEMBL399	IC50	4.53	4.53	29870.0	1
Raji CHEMBL614628	IC50	4.39	4.39	40520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	2480.0	nM	5.61	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	31557614
K562	IC50	=	6280.0	nM	5.2	Antiproliferative activity against human K562 cells assessed as reduction in cel...	31557614
HL-60	IC50	=	7550.0	nM	5.12	Antiproliferative activity against human HL60 cells assessed as reduction in cel...	31557614
HeLa	IC50	=	29870.0	nM	4.53	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31557614
Raji	IC50	=	40520.0	nM	4.39	Antiproliferative activity against human Raji cells assessed as reduction in cel...	31557614

PubMed	DOI	Target Context	# Activities
31557614	10.1016/j.ejmech.2019.111712	K562	20
31557614	10.1016/j.ejmech.2019.111712	HL-60	1
31557614	10.1016/j.ejmech.2019.111712	Jurkat	1
31557614	10.1016/j.ejmech.2019.111712	Raji	1
31557614	10.1016/j.ejmech.2019.111712	HT-29	1
31557614	10.1016/j.ejmech.2019.111712	HeLa	1
31557614	10.1016/j.ejmech.2019.111712	MRC5	1

Data from ChEMBL 36 via Core Engine